4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline

C21H16ClF5N2O — CID 19369781

IUPAC4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline
SMILESCc1ccccc1N1CCc2c(Cl)nc3c(OCC(F)(F)C(F)(F)F)cccc3c21
InChIInChI=1S/C21H16ClF5N2O/c1-12-5-2-3-7-15(12)29-10-9-14-18(29)13-6-4-8-16(17(13)28-19(14)22)30-11-20(23,24)21(25,26)27/h2-8H,9-11H2,1H3
InChIKeyXJJIKHOLIUSUMU-UHFFFAOYSA-N
MW442.82 g/mol
LogP6.47
Rot. Bonds4

About 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline

4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline (PubChem CID 19369781) has the molecular formula C21H16ClF5N2O and a molecular weight of 442.82 g/mol. Its IUPAC name is 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline.

Molecular Properties

Compound Name4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline
PubChem CID19369781
Molecular FormulaC21H16ClF5N2O
Molecular Weight442.82 g/mol
Exact Mass442.09
IUPAC Name4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline
SMILESCc1ccccc1N1CCc2c(Cl)nc3c(OCC(F)(F)C(F)(F)F)cccc3c21
InChIInChI=1S/C21H16ClF5N2O/c1-12-5-2-3-7-15(12)29-10-9-14-18(29)13-6-4-8-16(17(13)28-19(14)22)30-11-20(23,24)21(25,26)27/h2-8H,9-11H2,1H3
InChIKeyXJJIKHOLIUSUMU-UHFFFAOYSA-N
XLogP6.47
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.82
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline?
The IUPAC name of 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline (CID 19369781) is 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline.
What is the SMILES notation for 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline?
The canonical SMILES for 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline is Cc1ccccc1N1CCc2c(Cl)nc3c(OCC(F)(F)C(F)(F)F)cccc3c21.
What is the InChIKey of 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline?
The InChIKey is XJJIKHOLIUSUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N2O/c1-12-5-2-3-7-15(12)29-10-9-14-18(29)13-6-4-8-16(17(13)28-19(14)22)30-11-20(23,24)21(25,26)27/h2-8H,9-11H2,1H3.
What are the key properties of 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline?
4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline has a molecular weight of 442.82 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylphenyl)-6-(2,2,3,3,3-pentafluoropropoxy)-2,3-dihydropyrrolo[3,2-c]quinoline is sourced from PubChem (CID 19369781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).